2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one

C25H28ClNO4 — CID 58762330

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one
SMILESCOC1=C(C=C(C=C1)CCC2(CC(=CC(=O)O2)OCC3=CN=CC=C3)C4CCCC4)Cl
InChIInChI=1S/C25H28ClNO4/c1-29-23-9-8-18(13-22(23)26)10-11-25(20-6-2-3-7-20)15-21(14-24(28)31-25)30-17-19-5-4-12-27-16-19/h4-5,8-9,12-14,16,20H,2-3,6-7,10-11,15,17H2,1H3
InChIKeyJRGAWEOWFNNXNY-UHFFFAOYSA-N
MW441.90 g/mol
LogP5.40
Rot. Bonds8

About 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one (PubChem CID 58762330) has the molecular formula C25H28ClNO4 and a molecular weight of 441.90 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one
PubChem CID58762330
Molecular FormulaC25H28ClNO4
Molecular Weight441.90 g/mol
Exact Mass441.17
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one
SMILESCOC1=C(C=C(C=C1)CCC2(CC(=CC(=O)O2)OCC3=CN=CC=C3)C4CCCC4)Cl
InChIInChI=1S/C25H28ClNO4/c1-29-23-9-8-18(13-22(23)26)10-11-25(20-6-2-3-7-20)15-21(14-24(28)31-25)30-17-19-5-4-12-27-16-19/h4-5,8-9,12-14,16,20H,2-3,6-7,10-11,15,17H2,1H3
InChIKeyJRGAWEOWFNNXNY-UHFFFAOYSA-N
XLogP5.40
TPSA57.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity635

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.90
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one (CID 58762330) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one is COC1=C(C=C(C=C1)CCC2(CC(=CC(=O)O2)OCC3=CN=CC=C3)C4CCCC4)Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one?
The InChIKey is JRGAWEOWFNNXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-29-23-9-8-18(13-22(23)26)10-11-25(20-6-2-3-7-20)15-21(14-24(28)31-25)30-17-19-5-4-12-27-16-19/h4-5,8-9,12-14,16,20H,2-3,6-7,10-11,15,17H2,1H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one has a molecular weight of 441.90 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one is sourced from PubChem (CID 58762330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).